CID 476701

Sfnygqit

Structural Information

Molecular Formula
C42H60N10O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N
InChI
InChI=1S/C42H60N10O14/c1-4-21(2)34(41(64)52-35(22(3)54)42(65)66)51-38(61)27(14-15-31(44)56)47-33(58)19-46-37(60)28(17-24-10-12-25(55)13-11-24)49-40(63)30(18-32(45)57)50-39(62)29(48-36(59)26(43)20-53)16-23-8-6-5-7-9-23/h5-13,21-22,26-30,34-35,53-55H,4,14-20,43H2,1-3H3,(H2,44,56)(H2,45,57)(H,46,60)(H,47,58)(H,48,59)(H,49,63)(H,50,62)(H,51,61)(H,52,64)(H,65,66)/t21-,22+,26-,27-,28-,29-,30-,34-,35-/m0/s1
InChIKey
ATQSTWADRXNAFG-CQSSVXTJSA-N
Compound name
(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

928.429 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.43628 298.0
[M+Na]+ 951.41822 290.5
[M-H]- 927.42172 305.1
[M+NH4]+ 946.46282 298.9
[M+K]+ 967.39216 290.5
[M+H-H2O]+ 911.42626 272.5
[M+HCOO]- 973.42720 298.4
[M+CH3COO]- 987.44285 300.2
[M+Na-2H]- 949.40367 341.4
[M]+ 928.42845 332.2
[M]- 928.42955 332.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.