CID 476720

Sknypivq

Structural Information

Molecular Formula
C43H69N11O13
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]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)N
InChI
InChI=1S/C43H69N11O13/c1-5-23(4)35(41(64)52-34(22(2)3)40(63)49-28(43(66)67)15-16-32(46)57)53-39(62)31-10-8-18-54(31)42(65)30(19-24-11-13-25(56)14-12-24)51-38(61)29(20-33(47)58)50-37(60)27(9-6-7-17-44)48-36(59)26(45)21-55/h11-14,22-23,26-31,34-35,55-56H,5-10,15-21,44-45H2,1-4H3,(H2,46,57)(H2,47,58)(H,48,59)(H,49,63)(H,50,60)(H,51,61)(H,52,64)(H,53,62)(H,66,67)/t23-,26-,27-,28-,29-,30-,31-,34-,35-/m0/s1
InChIKey
SXIOIPBXQBPFSD-COEWOIOXSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

947.5076 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.51488 304.2
[M+Na]+ 970.49682 296.0
[M-H]- 946.50032 310.0
[M+NH4]+ 965.54142 304.6
[M+K]+ 986.47076 298.7
[M+H-H2O]+ 930.50486 278.7
[M+HCOO]- 992.50580 303.8
[M+CH3COO]- 1006.5215 305.4
[M+Na-2H]- 968.48227 343.6
[M]+ 947.50705 336.3
[M]- 947.50815 336.3
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.