CID 11847437

H-vprrkaki-nh2

Structural Information

Molecular Formula
C43H83N17O8
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N
InChI
InChI=1S/C43H83N17O8/c1-6-25(4)33(34(47)61)59-39(66)28(15-8-10-20-45)55-35(62)26(5)54-36(63)27(14-7-9-19-44)56-37(64)29(16-11-21-52-42(48)49)57-38(65)30(17-12-22-53-43(50)51)58-40(67)31-18-13-23-60(31)41(68)32(46)24(2)3/h24-33H,6-23,44-46H2,1-5H3,(H2,47,61)(H,54,63)(H,55,62)(H,56,64)(H,57,65)(H,58,67)(H,59,66)(H4,48,49,52)(H4,50,51,53)/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKey
NRCIOIOPWNICLC-MBZPSOJASA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

965.6611 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.66838 303.8
[M+Na]+ 988.65032 293.7
[M-H]- 964.65382 306.8
[M+NH4]+ 983.69492 303.1
[M+K]+ 1004.6243 301.2
[M+H-H2O]+ 948.65836 280.0
[M+HCOO]- 1010.6593 301.9
[M+CH3COO]- 1024.6750 303.1
[M+Na-2H]- 986.63577 349.0
[M]+ 965.66055 333.8
[M]- 965.66165 333.8
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

patents stripe