CID 9897305

Mart-1 (27-35) (human)

Structural Information

Molecular Formula
C37H67N9O11
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)N
InChI
InChI=1S/C37H67N9O11/c1-12-19(7)28(43-25(48)15-39-32(51)22(10)41-31(50)21(9)38)34(53)40-16-26(49)44-29(20(8)13-2)35(54)42-24(14-17(3)4)33(52)46-30(23(11)47)36(55)45-27(18(5)6)37(56)57/h17-24,27-30,47H,12-16,38H2,1-11H3,(H,39,51)(H,40,53)(H,41,50)(H,42,54)(H,43,48)(H,44,49)(H,45,55)(H,46,52)(H,56,57)/t19-,20-,21-,22-,23+,24-,27-,28-,29-,30-/m0/s1
InChIKey
NEHKZPHIKKEMAZ-ZFVKSOIMSA-N
Compound name
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1269
References

1754
Patents

813.49603 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.50331 284.1
[M+Na]+ 836.48525 277.1
[M-H]- 812.48875 291.4
[M+NH4]+ 831.52985 285.7
[M+K]+ 852.45919 274.2
[M+H-H2O]+ 796.49329 262.1
[M+HCOO]- 858.49423 285.7
[M+CH3COO]- 872.50988 321.3
[M+Na-2H]- 834.47070 327.9
[M]+ 813.49548 323.5
[M]- 813.49658 323.5
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