CID 476699

Sqnypive

Structural Information

Molecular Formula
C42H64N10O15
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)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)N
InChI
InChI=1S/C42H64N10O15/c1-5-21(4)34(40(64)50-33(20(2)3)39(63)47-26(42(66)67)13-15-32(57)58)51-38(62)29-7-6-16-52(29)41(65)28(17-22-8-10-23(54)11-9-22)49-37(61)27(18-31(45)56)48-36(60)25(12-14-30(44)55)46-35(59)24(43)19-53/h8-11,20-21,24-29,33-34,53-54H,5-7,12-19,43H2,1-4H3,(H2,44,55)(H2,45,56)(H,46,59)(H,47,63)(H,48,60)(H,49,61)(H,50,64)(H,51,62)(H,57,58)(H,66,67)/t21-,24-,25-,26-,27-,28-,29-,33-,34-/m0/s1
InChIKey
VJWUSBZVYSSIFD-BXSONSKQSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(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]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

948.45526 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.46254 301.3
[M+Na]+ 971.44448 292.3
[M-H]- 947.44798 307.9
[M+NH4]+ 966.48908 301.5
[M+K]+ 987.41842 294.1
[M+H-H2O]+ 931.45252 275.6
[M+HCOO]- 993.45346 300.8
[M+CH3COO]- 1007.4691 302.5
[M+Na-2H]- 969.42993 339.4
[M]+ 948.45471 331.4
[M]- 948.45581 331.4
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.