CID 476723

Sqkypivq

Structural Information

Molecular Formula
C44H71N11O13
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](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C44H71N11O13/c1-5-24(4)36(42(65)53-35(23(2)3)41(64)51-30(44(67)68)16-18-34(48)59)54-40(63)32-10-8-20-55(32)43(66)31(21-25-11-13-26(57)14-12-25)52-38(61)28(9-6-7-19-45)50-39(62)29(15-17-33(47)58)49-37(60)27(46)22-56/h11-14,23-24,27-32,35-36,56-57H,5-10,15-22,45-46H2,1-4H3,(H2,47,58)(H2,48,59)(H,49,60)(H,50,62)(H,51,64)(H,52,61)(H,53,65)(H,54,63)(H,67,68)/t24-,27-,28-,29-,30-,31-,32-,35-,36-/m0/s1
InChIKey
HFOHMEUROWZCKB-GLWNGIEESA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]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

961.52325 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.53053 306.7
[M+Na]+ 984.51247 298.6
[M-H]- 960.51597 312.5
[M+NH4]+ 979.55707 307.1
[M+K]+ 1000.4864 301.1
[M+H-H2O]+ 944.52051 281.2
[M+HCOO]- 1006.5215 306.2
[M+CH3COO]- 1020.5371 307.8
[M+Na-2H]- 982.49792 346.2
[M]+ 961.52270 338.7
[M]- 961.52380 338.7
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.