CID 476714

Sqnylivq

Structural Information

Molecular Formula
C43H69N11O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C43H69N11O14/c1-7-22(6)35(42(66)53-34(21(4)5)41(65)49-27(43(67)68)13-15-32(46)58)54-40(64)28(16-20(2)3)50-38(62)29(17-23-8-10-24(56)11-9-23)51-39(63)30(18-33(47)59)52-37(61)26(12-14-31(45)57)48-36(60)25(44)19-55/h8-11,20-22,25-30,34-35,55-56H,7,12-19,44H2,1-6H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,60)(H,49,65)(H,50,62)(H,51,63)(H,52,61)(H,53,66)(H,54,64)(H,67,68)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
InChIKey
GPKZLXZXHAJEND-PJCZHVSHSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

963.50256 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.50984 308.5
[M+Na]+ 986.49178 298.5
[M-H]- 962.49528 316.2
[M+NH4]+ 981.53638 308.6
[M+K]+ 1002.4657 298.8
[M+H-H2O]+ 946.49982 283.4
[M+HCOO]- 1008.5008 307.8
[M+CH3COO]- 1022.5164 309.1
[M+Na-2H]- 984.47723 353.7
[M]+ 963.50201 339.8
[M]- 963.50311 339.8
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.