CID 5481537

Vsqnypiaq

Structural Information

Molecular Formula
C45H70N12O15
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C45H70N12O15/c1-6-22(4)36(43(69)50-23(5)37(63)52-27(45(71)72)14-16-33(47)61)56-41(67)31-8-7-17-57(31)44(70)29(18-24-9-11-25(59)12-10-24)54-39(65)28(19-34(48)62)53-38(64)26(13-15-32(46)60)51-40(66)30(20-58)55-42(68)35(49)21(2)3/h9-12,21-23,26-31,35-36,58-59H,6-8,13-20,49H2,1-5H3,(H2,46,60)(H2,47,61)(H2,48,62)(H,50,69)(H,51,66)(H,52,63)(H,53,64)(H,54,65)(H,55,68)(H,56,67)(H,71,72)/t22-,23-,26-,27-,28-,29-,30-,31-,35-,36-/m0/s1
InChIKey
WZBNCNQKSLPZHR-QQODCBSASA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1018.50836 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.5156 316.8
[M+Na]+ 1041.4976 305.8
[M-H]- 1017.5011 324.0
[M+NH4]+ 1036.5422 316.2
[M+K]+ 1057.4715 309.0
[M+H-H2O]+ 1001.5056 290.0
[M+HCOO]- 1063.5066 315.0
[M+CH3COO]- 1077.5222 316.2
[M+Na-2H]- 1039.4830 357.5
[M]+ 1018.5078 344.7
[M]- 1018.5089 344.7
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.