CID 71597791

Ckkllkkllc

Structural Information

Molecular Formula
C54H104N14O11S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)N
InChI
InChI=1S/C54H104N14O11S2/c1-31(2)25-40(66-51(75)41(26-32(3)4)64-48(72)38(19-11-15-23-57)61-46(70)36(17-9-13-21-55)60-45(69)35(59)29-80)50(74)63-37(18-10-14-22-56)47(71)62-39(20-12-16-24-58)49(73)65-42(27-33(5)6)52(76)67-43(28-34(7)8)53(77)68-44(30-81)54(78)79/h31-44,80-81H,9-30,55-59H2,1-8H3,(H,60,69)(H,61,70)(H,62,71)(H,63,74)(H,64,72)(H,65,73)(H,66,75)(H,67,76)(H,68,77)(H,78,79)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey
LZLNMHBWGOMYQS-BLDAPKAQSA-N
Compound name
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1188.745 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1189.7523 351.5
[M+Na]+ 1211.7342 343.4
[M-H]- 1187.7377 359.5
[M+NH4]+ 1206.7788 352.4
[M+K]+ 1227.7082 342.7
[M+H-H2O]+ 1171.7423 328.9
[M+HCOO]- 1233.7432 350.3
[M+CH3COO]- 1247.7589 350.3
[M+Na-2H]- 1209.7197 399.1
[M]+ 1188.7445 388.9
[M]- 1188.7455 388.9
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.