CID 135616731

Hexaglutamyl folate

Structural Information

Molecular Formula
C44H54N12O21
SMILES
C1=CC(=CC=C1C(=O)N(C(=O)CC[C@@H](C(=O)O)N)[C@](C(=O)CC[C@@H](C(=O)O)N)(C(=O)OC(=O)CC[C@@H](C(=O)O)N)C(CC(=O)O)(C(=O)CC[C@@H](C(=O)O)N)C(=O)CC[C@@H](C(=O)O)N)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI
InChI=1S/C44H54N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,17,21-25,51H,5-16,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H3,50,52,54,55,64)/t21-,22-,23-,24-,25-,44+/m0/s1
InChIKey
FWAQAOUHULVCBP-HCVVFSGQSA-N
Compound name
(2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

1086.3527 Da
Monoisotopic Mass

-18.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.3600 298.8
[M+Na]+ 1109.3419 310.0
[M+NH4]+ 1104.3865 310.7
[M+K]+ 1125.3159 302.1
[M-H]- 1085.3454 306.2
[M+Na-2H]- 1107.3274 329.3
[M]+ 1086.3522 309.7
[M]- 1086.3532 309.7
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