CID 3010046

His-d-nal-arg-trp-gly-lys-glu-val-nh2

Structural Information

Molecular Formula
C54H74N16O10
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C54H74N16O10/c1-30(2)46(47(57)74)70-52(79)41(19-20-45(72)73)67-50(77)39(17-7-8-21-55)65-44(71)28-63-49(76)42(24-33-26-62-38-16-6-5-15-36(33)38)69-51(78)40(18-10-22-61-54(58)59)66-53(80)43(68-48(75)37(56)25-34-27-60-29-64-34)23-32-13-9-12-31-11-3-4-14-35(31)32/h3-6,9,11-16,26-27,29-30,37,39-43,46,62H,7-8,10,17-25,28,55-56H2,1-2H3,(H2,57,74)(H,60,64)(H,63,76)(H,65,71)(H,66,80)(H,67,77)(H,68,75)(H,69,78)(H,70,79)(H,72,73)(H4,58,59,61)/t37-,39-,40-,41-,42-,43-,46-/m0/s1
InChIKey
VEKHBPRRAWIGMC-KTEFTPJDSA-N
Compound name
(4S)-4-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1106.5774 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1107.5847 321.3
[M+Na]+ 1129.5666 316.7
[M-H]- 1105.5701 325.5
[M+NH4]+ 1124.6112 322.6
[M+K]+ 1145.5406 321.2
[M+H-H2O]+ 1089.5747 293.9
[M+HCOO]- 1151.5756 320.9
[M+CH3COO]- 1165.5913 321.6
[M+Na-2H]- 1127.5521 356.1
[M]+ 1106.5769 362.2
[M]- 1106.5779 362.2
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

No patent data available for this compound.