CID 11693850

Sp-10

Structural Information

Molecular Formula
C56H94N14O20S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N
InChI
InChI=1S/C56H94N14O20S/c1-9-27(4)42(53(86)67-41(26(2)3)52(85)60-28(5)45(78)64-37(22-31-13-15-32(76)16-14-31)49(82)70-44(30(7)75)54(87)63-36(56(89)90)19-21-91-8)68-51(84)39(25-73)65-47(80)34(12-10-11-20-57)61-48(81)35(17-18-40(59)77)62-50(83)38(24-72)66-55(88)43(29(6)74)69-46(79)33(58)23-71/h13-16,26-30,33-39,41-44,71-76H,9-12,17-25,57-58H2,1-8H3,(H2,59,77)(H,60,85)(H,61,81)(H,62,83)(H,63,87)(H,64,78)(H,65,80)(H,66,88)(H,67,86)(H,68,84)(H,69,79)(H,70,82)(H,89,90)/t27-,28-,29+,30+,33-,34-,35-,36-,37-,38-,39-,41-,42-,43-,44-/m0/s1
InChIKey
RBLTWUZIFRZOSV-SQWMWQRLSA-N
Compound name
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1314.6489 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1315.656176 369.1
[M+Na]+ 1337.638118 352.7
[M-H]- 1313.641624 378.3
[M+NH4]+ 1332.682723 365.5
[M+K]+ 1353.612058 354.8
[M+H-H2O]+ 1297.646160 340.5
[M+HCOO]- 1359.647101 362.8
[M+CH3COO]- 1373.662751 362.3
[M+Na-2H]- 1335.623566 412.7
[M]+ 1314.64835142 375.7
[M]- 1314.64944858 375.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.