CID 71587832

Unii-8k14hjf88s

Structural Information

Molecular Formula
C42H72N16O15S
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=C)[C@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C42H72N16O15S/c1-20(23(53-22(3)59)10-13-31(61)62)51-26(11-14-32(63)64)38(71)57-28(15-18-74-4)40(73)56-27(9-12-30(43)60)39(72)55-25(8-6-17-50-42(47)48)37(70)54-24(7-5-16-49-41(45)46)36(69)52-21(2)35(68)58-29(34(44)67)19-33(65)66/h21,23-29,51H,1,5-19H2,2-4H3,(H2,43,60)(H2,44,67)(H,52,69)(H,53,59)(H,54,70)(H,55,72)(H,56,73)(H,57,71)(H,58,68)(H,61,62)(H,63,64)(H,65,66)(H4,45,46,49)(H4,47,48,50)/t21-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
QGGBBQJHVCVVKM-XOBYPWAZSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]hex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

592
Patents

1072.5084 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.515676 312.6
[M+Na]+ 1095.497618 298.7
[M-H]- 1071.501124 318.3
[M+NH4]+ 1090.542223 310.5
[M+K]+ 1111.471558 303.5
[M+H-H2O]+ 1055.505660 288.7
[M+HCOO]- 1117.506601 309.0
[M+CH3COO]- 1131.522251 309.9
[M+Na-2H]- 1093.483066 359.5
[M]+ 1072.50785142 331.2
[M]- 1072.50894858 331.2
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

patents stripe