CID 476654

Ser-gln-asn-tyr-pro-ile-val

Structural Information

Molecular Formula
C37H57N9O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)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](CCC(=O)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C37H57N9O12/c1-5-19(4)30(35(55)44-29(18(2)3)37(57)58)45-34(54)26-7-6-14-46(26)36(56)25(15-20-8-10-21(48)11-9-20)43-33(53)24(16-28(40)50)42-32(52)23(12-13-27(39)49)41-31(51)22(38)17-47/h8-11,18-19,22-26,29-30,47-48H,5-7,12-17,38H2,1-4H3,(H2,39,49)(H2,40,50)(H,41,51)(H,42,52)(H,43,53)(H,44,55)(H,45,54)(H,57,58)/t19-,22-,23-,24-,25-,26-,29-,30-/m0/s1
InChIKey
XMQYBJNICRKTBW-IWNAKFCDSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

819.41266 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.41994 280.2
[M+Na]+ 842.40188 274.7
[M-H]- 818.40538 285.4
[M+NH4]+ 837.44648 281.6
[M+K]+ 858.37582 275.7
[M+H-H2O]+ 802.40992 256.3
[M+HCOO]- 864.41086 281.6
[M+CH3COO]- 878.42651 283.9
[M+Na-2H]- 840.38733 316.3
[M]+ 819.41211 315.6
[M]- 819.41321 315.6
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.